3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid

C18H18FNO3 — CID 118760261

IUPAC3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
SMILESO=C(O)CCN1Cc2ccccc2OC(c2ccccc2F)C1
InChIInChI=1S/C18H18FNO3/c19-15-7-3-2-6-14(15)17-12-20(10-9-18(21)22)11-13-5-1-4-8-16(13)23-17/h1-8,17H,9-12H2,(H,21,22)
InChIKeyWEEFWLVJZMWLEK-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.24
Rot. Bonds4

About 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid

3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid (PubChem CID 118760261) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
PubChem CID118760261
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
SMILESO=C(O)CCN1Cc2ccccc2OC(c2ccccc2F)C1
InChIInChI=1S/C18H18FNO3/c19-15-7-3-2-6-14(15)17-12-20(10-9-18(21)22)11-13-5-1-4-8-16(13)23-17/h1-8,17H,9-12H2,(H,21,22)
InChIKeyWEEFWLVJZMWLEK-UHFFFAOYSA-N
XLogP3.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide
CID 29208958
N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide
CID 45232665
3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide
CID 30851720
N-[4-[[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide
CID 45220194
3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one
CID 45243505
2-(2-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126463507
N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
CID 45198333
2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide
CID 45167443
2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 100885574
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 45173345
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45176315
2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 118753948

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid?
The IUPAC name of 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid (CID 118760261) is 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid is O=C(O)CCN1Cc2ccccc2OC(c2ccccc2F)C1.
What is the InChIKey of 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid?
The InChIKey is WEEFWLVJZMWLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c19-15-7-3-2-6-14(15)17-12-20(10-9-18(21)22)11-13-5-1-4-8-16(13)23-17/h1-8,17H,9-12H2,(H,21,22).
What are the key properties of 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid?
3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid has a molecular weight of 315.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid is sourced from PubChem (CID 118760261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).